2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid

• ChemBase编号: 173816
• 分子式: C13H16O3
• 平均质量: 220.26434
• 单一同位素质量: 220.10994437
• SMILES: c1cc(ccc1CC(C)(O)C)C(=C)C(=O)O
• Canonical SMILES: C=C(c1ccc(cc1)CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,16H,1,8H2,2-3H3,(H,14,15)
• InChIKey: UTFNEPGQCUXCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid
• IUPAC传统名: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoic acid
• 别名: 2-[4-(2-Hydroxy-2-methyl-propyl)-phenyl]-acrylic Acid; 2-[p-(2-Methyl-2-hydroxypropyl)phenyl]propenoic Acid

登记号

• CAS号: 75626-01-6
• PubChem SID: 164229726
• PubChem CID: 12617414

理论计算性质

• Acid pKa: 4.555421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4293135
• LogD (pH = 7.4): -0.3441416
• Log P: 2.4194982
• 摩尔折射率: 62.3714 cm^3
• 极化性: 24.090431 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Pale Yellow Solid